N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

C32H34F2N6O5 — CID 86292130

About N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide

N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 86292130) has the molecular formula C32H34F2N6O5 and a molecular weight of 620.66 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• PubChem CID: 86292130
• Molecular Formula: C32H34F2N6O5
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.26
• IUPAC Name: N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3F)cc3cnc(NCCN4CCOCC4)nc32)cc1F
• InChI: InChI=1S/C32H34F2N6O5/c1-4-28(41)37-26-6-5-20(15-25(26)33)7-9-40-30-21(19-36-32(38-30)35-8-10-39-11-13-45-14-12-39)16-24(31(40)42)23-17-22(43-2)18-27(44-3)29(23)34/h4-6,15-19H,1,7-14H2,2-3H3,(H,37,41)(H,35,36,38)
• InChIKey: BPLMKKDBQAWGHS-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide (CID 86292130) is N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3F)cc3cnc(NCCN4CCOCC4)nc32)cc1F.

What is the InChIKey of N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

The InChIKey is BPLMKKDBQAWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O5/c1-4-28(41)37-26-6-5-20(15-25(26)33)7-9-40-30-21(19-36-32(38-30)35-8-10-39-11-13-45-14-12-39)16-24(31(40)42)23-17-22(43-2)18-27(44-3)29(23)34/h4-6,15-19H,1,7-14H2,2-3H3,(H,37,41)(H,35,36,38).

What are the key properties of N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide?

N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 620.66 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-4-[2-[6-(2-fluoro-3,5-dimethoxyphenyl)-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86292130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).